N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide

C27H30ClN3O — CID 57395937

IUPACN-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide
SMILESCc1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C27H30ClN3O/c1-20-19-24(11-15-29-20)27(23-7-9-25(28)10-8-23)30-26(32)14-18-31-16-12-22(13-17-31)21-5-3-2-4-6-21/h2-11,15,19,22,27H,12-14,16-18H2,1H3,(H,30,32)
InChIKeyNBCDNJZNVVYLHH-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.52
Rot. Bonds7

About N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide

N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide (PubChem CID 57395937) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide
PubChem CID57395937
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC NameN-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide
SMILESCc1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C27H30ClN3O/c1-20-19-24(11-15-29-20)27(23-7-9-25(28)10-8-23)30-26(32)14-18-31-16-12-22(13-17-31)21-5-3-2-4-6-21/h2-11,15,19,22,27H,12-14,16-18H2,1H3,(H,30,32)
InChIKeyNBCDNJZNVVYLHH-UHFFFAOYSA-N
XLogP5.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide?
The IUPAC name of N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide (CID 57395937) is N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide is Cc1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)ccn1.
What is the InChIKey of N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide?
The InChIKey is NBCDNJZNVVYLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O/c1-20-19-24(11-15-29-20)27(23-7-9-25(28)10-8-23)30-26(32)14-18-31-16-12-22(13-17-31)21-5-3-2-4-6-21/h2-11,15,19,22,27H,12-14,16-18H2,1H3,(H,30,32).
What are the key properties of N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide?
N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide has a molecular weight of 448.01 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide is sourced from PubChem (CID 57395937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).